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Computer-aided molecular design and optimization of potent inhibitors disrupting APC-Asef interaction

Acta Pharmaceutica Sinica B 2024年第6期14卷 2631-2645页

作者： Xuefei wang Zeqian Du Yuegui Guo Jie Zhong Kun Song Junyuan wang Jianqiang Yu Xiuyan Yang Chen-Ying Liu Ting Shi Jian Zhang Department of Pathophysiology Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of EducationShanghai Jiao Tong UniversitySchool of MedicineShanghai 200025China Key Laboratory of Protection Development and Utilization of Medicinal Resources in Liupanshan AreaMinistry of EducationPeptide&Protein Drug Research CenterSchool of PharmacyNingxia Medical UniversityYinchuan 750004China State Key Laboratory of Microbial Metabolism Joint International Research Laboratory of Metabolic and Developmental SciencesSchool of Life Sciences and BiotechnologyShanghai Jiao Tong UniversityShanghai 200240China Department of Colorectal and Anal Surgery Xinhua HospitalShanghai Jiao Tong University School of MedicineShanghai 200025China Basic Science Research Center Base(Pharmaceutical Science) Yantai UniversityYantai 264005China Medicinal Chemistry and Bioinformatics Center Shanghai Jiao Tong UniversitySchool of MedicineShanghai 200025China State Key Laboratory of Pharmaceutical Biotechnology Nanjing UniversityNanjing 210023China

Colorectal cancer(CRC)is the second leading cause of cancer mortality *** initial diagnosis,approximately 20%of patients are diagnosed with metastatic CRC(mCRC).Although the APC-Asef interaction is a well-established target for mCRC therapy,the discovery and development of effective and safe drugs for mCRC patients remains an urgent and challenging *** this study,we identified a novel structural scaffold based on MAI inhibitors,the first-in-class APC-Asef inhibitors we reported *** model-driven optimizations of the N-terminal cap and experimental evaluations of inhibitory activity were performed,and 24-fold greater potency was obtained with the best inhibitor compared to the parental *** addition,the cocrystal structure validated that the two-layerπ-πstacking interactions were essential for inhibitor stabilization in the bound ***,in vitro and in vivo studies have demonstrated that novel inhibitors suppressed lung metastasis in CRC by disrupting the APC-Asef *** results provide an intrinsic structural basis to further explore drug-like molecules for APC-Asef-mediated CRC therapy.

关键词： APC-Asef Peptidomimetic Computer-aided molecular design ONIOM model π-πstacking Metastatic colorectal cancer

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Modulation of starch synthesis in Arabidopsis via phytochrome B-mediated light signal transduction

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Journal of Integrative Plant Biology 2024年第5期66卷 973-985页

作者： Qingbiao Shi Ying Xia Na Xue Qibin wang Qing Tao Mingjing Li Di Xu Xiaofei wang Fanying Kong Haisen Zhang Gang Li National Key Laboratory of Wheat Improvement College of Life SciencesShandong Agricultural UniversityTai'an 271018China National Key Laboratory of Wheat Improvement College of AgronomyShandong Agricultural UniversityTai'an 271018China

Starch is a major storage carbohydrate in plants and is critical in crop yield and *** synthesis is intricately regulated by internal metabolic processes and external environmental cues;however,the precise molecular mechanisms governing this process remain largely *** this study,we revealed that high red to far-red(high R:FR)light significantly induces the synthesis of leaf starch and the expression of synthesis-related genes,whereas low R:FR light suppress these *** phytochrome B(phyB),the primary R and FR photoreceptor,was identified as a critical positive regulator in this *** of phyB,basic leucine zipper transcription factor ELONGATED HYPOCOTYL5(HY5)was found to enhance starch synthesis,whereas the basic helix-loop-helix transcription factors PHYTOCHROME INTERACTING FACTORs(PIF3,PIF4,and PIF5)inhibit starch synthesis in Arabidopsis ***,HY5 and PIFs directly compete for binding to a shared G-box cis-element in the promoter region of genes encoding starch synthases GBSS,SS3,and SS4,which leads to antagonistic regulation of their expression and,consequently,starch *** findings highlight the vital role of phyB in enhancing starch synthesis by stabilizing HY5 and facilitating PIFs degradation under high R:FR light ***,under low R:FR light,PIFs predominantly inhibit starch *** study provides insight into the physiological and molecular functions of phyB and its downstream transcription factors HY5 and PIFs in starch synthesis regulation,shedding light on the regulatory mechanism by which plants synchronize dynamic light signals with metabolic cues to module starch synthesis.

关键词： Arabidopsis thaliana HY5 light signal phyB PIFs starch synthesis

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长寿命UHPFRC组合钢桥面板研究综述

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交通运输工程学报 2024年第1期24卷 68-84页

作者：段兰袁翊竑王春生 BRÜHWILER Eugen 长安大学公路学院陕西西安710064 瑞士洛桑联邦理工学院结构维护与安全实验室沃州洛桑CH-1015

从三方面归纳与剖析了超高性能纤维增强水泥基(UHPFRC)复合材料组合钢桥面板的研究进展,包括强韧性组合层选材、界面传力机制与损伤累积机理、设计方法与工程应用;总结了纤维类型、纤维掺量对UHPFRC轴拉性能和抗弯性能的影响规律,确定... 详细信息

从三方面归纳与剖析了超高性能纤维增强水泥基(UHPFRC)复合材料组合钢桥面板的研究进展,包括强韧性组合层选材、界面传力机制与损伤累积机理、设计方法与工程应用;总结了纤维类型、纤维掺量对UHPFRC轴拉性能和抗弯性能的影响规律,确定了支撑组合钢桥面板结构分析的多种本构模型;对比分析了热连接、冷连接和混合连接组合界面设计方式的技术特点,归纳了胶粘界面、冷连接剪力键界面与混合连接界面的传力机理试验与理论研究成果;总结了基于冷连接设计理念的组合钢桥面板在合理构造、设计方法、规范规程与工程实践等方面的研究成果,并探讨了长寿命组合钢桥面板的创新与发展方向。研究结果表明:单一或混杂纤维的掺入综合提升了UHPFRC的应变强化能力、弯曲变形能力、抗断裂能力、裂缝宽度控制能力和抗疲劳性能,轴拉条件下UHPFRC三线型简化本构模型有力支撑了组合钢桥面板的设计计算,弹塑性损伤本构模型可描述不可逆疲劳损伤累积;验证了冷连接组合界面的增韧效果与可靠性,新型剪力键既可以提高组合效应,也能增韧UHPFRC层,混合连接界面具有降低界面局部应力集中、提高整体界面抗剪刚度、改善界面传力、提升施工效率等综合技术优势,内聚界面本构模型可实现冷连接界面损伤累积反演分析,界面损伤预测结果准确可靠;基于冷连接的UHPFRC组合钢桥面板可以有效提高钢桥面板的局部刚度,相关设计方法可支撑标准的编制与工程实践;应进一步提升UHPFRC的性价比和界面连接的高效性和可靠性,以支撑组合钢桥面板的长寿命、强韧性、轻量化、易维护、低能耗设计与建造。

关键词：桥梁工程长寿命 UHPFRC组合钢桥面板冷连接件组合界面设计准则免蒸养

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Triple the steady-state reaction rate by decorating the In_(2)O_(3)surface with SiO_(x)for CO_(2)hydrogenation

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Journal of Energy Chemistry 2024年第8期95卷 96-105,I0003页

作者： Hao wang Chun Yang Xiaoyan Yu Mingrui wang Runze Yang Xiaowa Nie Ben Hang Yin Alex C.K.Yip Chunshan Song Guanghui Zhang Xinwen Guo State Key Laboratory of Fine Chemicals Frontier Science Center for Smart MaterialsPSU-DUT Joint Center for Energy ResearchSchool of Chemical EngineeringDalian University of TechnologyDalian 116024LiaoningChina Department of Chemistry the Chinese University of Hong KongHong Kong 999077China Paihau-Robinson Research Institute the MacDiarmid Institute for Advanced Materials and NanotechnologyVictoria University of WellingtonWellington 6012New Zealand Department of Chemical and Process Engineering The University of CanterburyChristchurch 8041New Zealand

Indium oxide(In_(2)O_(3)),as a promising candidate for CO_(2)hydrogenation to C_(1) products,often suffers from sintering and activity decline,closely related to the undesirable structural evolution under reaction *** on the comprehension of the dynamic evolution,this study presents an efficient strategy to alleviate the agglomeration of In_(2)O_(3)nanoparticles by the surface decoration with highly dispersed silica species(SiO_(x)).Various structural characterizations combined with density functional theory calculations demonstrated that the sintering resulted from the over-reduction,while the enhanced stability originated from the anchoring effect of highly stable In-OSi bonds,which hinders the substantial formation of metallic In(In^(0))and the subsequent agglomeration.0.6Si/In_(2)O_(3)exhibited CO_(2)conversion rate of10.0 mmol g^(-1)h^(-1)at steady state vs.3.5 mmol g^(-1)h^(-1)on In_(2)O_(3)in CO_(2)*** steady-state activity was also achieved on Pd-modified *** to the traditional Pd/In_(2)O_(3)catalyst,the methanol production rate of Pd catalyst supported on 0.6Si/In_(2)O_(3)was enhanced by 23%,showing the potential of In_(2)O_(3)modified by SiO_(x)in serving as a platform *** work provides a promising method to design new In_(2)O_(3)-based catalysts with improved activity and stability in CO_(2)hydrogenation.

关键词： CO_(2)hydrogenation In_(2)O_(3)sintering Dynamic structural evolution Surface SiO_(x)modification DFT simulations

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CD147 facilitates cisplatin resistance in ovarian cancer through FOXM1 degradation inhibition

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Genes & Diseases 2024年第5期11卷 122-125页

作者： Miao wang Lin Chen Yu wang Tian Fan Chunyu Zhu Zhixian Li Lei Mou Hong Yang Airong Qian Yu Li School of Life Sciences Northwestern Polytechnical UniversityXi’anShaanxi 710072China Xi’an Key Laboratory of Stem Cell and Regenerative Medicine Institute of Medical ResearchNorthwestern Polytechnical UniversityXi’anShaanxi 710072China Department of Oncology Air Force Medical CenterPLABeijing 100142China Department of Obstetrics and Gynecology The First Affiliated Hospital of Air Force Medical UniversityXi’anShaanxi 710032China

Currently,the major therapy for patients with ovarian cancer includes post-cytoreductive surgery followed by chemotherapy of carboplatin or cisplatin plus *** rise of drug resistance is a substantial factor in cancer recurrence and mortality among ovarian cancer patients receiving cisplatin ***147 is widely expressed in a variety of cancer tissues1 and recognized as a drug target for its antibody drug Licartin which has been approved by China’s National Medicines and Pharmaceutical Administration.2 Even though many studies reported that CD147 is involved in the cisplatin resistance of varieties of cancers,3 its mechanism remains *** this investigation,we uncovered a distinctive mechanism by which CD147 regulates cisplatin resistance through the proteasomal degradation of the transcription factor FOXM1,which is associated with DNA damage repair,in ovarian cancer *** results suggest that targeting CD147 may have therapeutic implications for increasing cisplatin efficiency in the management of ovarian cancer.

关键词： FOXM1 cisplatin CD147

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Fracturing-flooding technology for low permeability reservoirs:A review

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Petroleum 2024年第2期10卷 202-215页

作者： Nianyin Li Shijie Zhu Yue Li Jingrui Zhao Bo Long Fei Chen Erzhen wang Wentao Feng Yanan Hu Shubei wang Chen Jiang State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation Southwest Petroleum UniversityChengdu610500China CNPC Southwest Oil and Gas Field Company Exploration and Development Research Institute Chengdu 610051China CNPC Southwest Oil and Gas Field Company Shale Gas Research Institute Chengdu 610051China Western Drilling Tuha Underground Operation Company Turpan838200China Changqing Downhole Technical Service Company of Chuanqing Drilling Engineering Co. Ltd.CNPCXi’anChina Petroleum Technology Research Institute Petrochina Changqing Oilfield CompanyXi'anChina

The development of low-permeability oil and gas resources presents a significant challenge to traditional development *** address the problem of“no injection and no production”in low-permeability reservoirs,a novel fracture-injection-production integration technology named fracturing-flooding has been proposed by oilfield *** technology combines the advantages of conventional fracturing,water flooding,and chemical flooding,resulting in improved reservoir physical properties,increased injection,replenished energy,and increased oil displacement *** technology is especially suitable for low-permeability reservoirs that suffer from lack of energy,and strong ***-flooding technology has shown significant results and broad development prospects in some oilfields in *** paper analyzes the development status of fracturing-flooding technology from its development history,technical mechanism,technical characteristics,process flow,types of fracturing and oil displacement fluids,and field *** and numerical simulations of fracturingflooding technology are also *** results suggest that fracturing-flooding technology is more effective than conventional fracturing,water flooding,and chemical flooding in stimulating lowpermeability tight reservoirs and improving oil ***,it has a high input-output ratio and can be utilized for future reservoir stimulation and transformation.

关键词： Fracturing-flooding Enhanced oil recovery Low permeability reservoirs Water flooding Injection Chemical flooding Fracturing

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Neurological Disorders Caused by Structural Dysfunction of VANGL2

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Neuroscience & Medicine 2024年第2期15卷 106-117页

作者： Liheng Shen Zixiang Xu Xiaobin Xiong Xin sheng Department of Biochemistry Zunyi Medical University Zunyi China

Background: VANGL2 plays a variety of roles in various cellular processes, including tissue morphogenesis, asymmetric cell division, and nervous system development. There is currently a lack of systematic organization in the development and disease of the nervous system. Purpose: To explore the role of VANGL2 in the development of the nervous system and related diseases. Methods: Literature review and analysis of the role of VANGL2 in the development and disease of the nervous system. Results: VANGL2 defects lead to the development of the nervous system through the misconfiguration of various cells, which affects the development of the cochlea, the conduction of neural signals, and the development of nervous system-related diseases such as Alzheimer’s disease, GBM, Bohling-Opitz syndrome, and hydrocephalus. Conclusions: The VANGL2 gene is essential for nervous system development and its deficiency is linked to severe congenital conditions and various disorders, highlighting the need for more research on treatments for related gene defects.

关键词： VANGL2 Neurological Disorders Planar Cell Polarity (PCP) Pathway Neural Tube Defects

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Relationships Between Meteorological Factors and Mongolian Gerbils and Its Flea Burdens—Xilingol League,Inner Mongolia Autonomous Region,China,2012–2021

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China CDC weekly 2024年第23期6卷 547-552,I0012-I0018页

作者： Ke Li Zhenxu wang Xiaohui Wei Haoqiang Ji Meng Shang Nan Chang Zihao wang Chenran Guo Lei Xu Ning Zhao Qiyong Liu National Key Laboratory of Intelligent Tracking and Forecasting for Infectious Diseases National Institute for Communicable Disease Control and PreventionChinese Center for Disease Control and PreventionBeijingChina School of Public Health Nanjing Medical UniversityNanjing CityJiangsu ProvinceChina Cheeloo College of Medicine Shandong UniversitySchool of Public HealthJinan CityShandong ProvinceChina Vanke School of Public Health Tsinghua UniversityBeijingChina

Introduction:Plague is a significant global infectious disease,its spread is linked to host and flea *** conditions can impact flea populations and host densities,hence influencing plague *** the connection between meteorological factors,flea populations,and rodent densities in Inner Mongolia’s natural plague foci can aid in predicting and managing plague ***:Monthly data on flea index,rodent density,meteorological factors,and normalized difference vegetation index(NDVI)were collected for the study *** additive modeling(GAM)was used to analyze the non-linear and lag effects of meteorological factors on flea index and rodent *** equation modeling(SEM)was employed to investigate the relationships among meteorological factors,NDVI,flea index,and rodent ***:GAM analysis revealed that temperature,precipitation,relative humidity,and NDVI had significant linear,non-linear,and time-lagged impacts on the density of Mongolian gerbils and the flea *** analysis indicated that meteorological factors could directly influence the density and flea index of Mongolian gerbils,or indirectly impact NDVI,subsequently influencing gerbil density and the flea ***:Meteorological factors primarily influence gerbil density and flea index indirectly by affecting NDVI and the relationship between flea index and gerbil *** study offers additional support for the significance of meteorological factors and NDVI in influencing the vector-rodent system,offering valuable insights for predicting and managing plague outbreaks.

关键词： meteorological offering humidity

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High-quality Gossypium hirsutum and Gossypium barbadense genome assemblies reveal the landscape and evolution of centromeres

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Plant Communications 2024年第2期5卷 135-150页

作者： Xing Chang Xin He Jianying Li Zhenping Liu Ruizhen Pi Xuanxuan Luo Ruipeng wang Xiubao Hu Sifan Lu Xianlong Zhang Maojun wang National Key Laboratory of Crop Genetic Improvement Hubei Hongshan LaboratoryHuazhong Agricultural UniversityWuhanChina

Centromere positioning and organization are crucial for genome evolution;however,research on centro-mere biology is largely influenced by the quality of available genome ***,we combined Oxford Nanopore and Pacific Biosciences technologies to de novo assemble two high-quality reference genomes for Gossypium hirsutum(TM-1)and Gossypium barbadense(3-79).Compared with previously published reference genomes,our assemblies show substantial improvements,with the contig N50 improved by 4.6-fold and 5.6-fold,respectively,and thus represent the most complete cotton genomes to *** high-quality reference genomes enable us to characterize 14 and 5 complete centromeric regions for *** and ***,*** data revealed that the centromeres of allotetraploid cotton are occupied by members of the centromeric repeat for maize(CRM)and Tekay long terminal repeat families,and the CRM family reshapes the centromere structure of the At subgenome after *** two intertwined families have driven the convergent evolution of centromeres between the two subgenomes,ensuring centromere function and genome *** addition,the reposi-tioning and high sequence divergence of centromeres between *** and *** have contributed to speciation and centromere *** study sheds light on centromere evolution in a sig-nificant crop and provides an alternative approach for exploring the evolution of polyploid plants.

关键词： genome assembly centromere architecture convergent evolution polyploidization

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CsRAXs negatively regulate leaf size and fruiting ability through auxin glycosylation in cucumber

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Journal of Integrative Plant Biology 2024年第5期66卷 1024-1037页

作者： Jiacai Chen Liu Liu Guangxin Chen Shaoyun wang Ye Liu Zeqin Zhang Hongfei Li Liming wang Zhaoyang Zhou Jianyu Zhao Xiaolan Zhang Beijing Key Laboratory of Growth and Developmental Regulation for Protected Vegetable Crops Department of Vegetable SciencesBeijing key Laboratoy of Growtn and Developmental Regul China Agricultural UniversityBeijing 100193China

Leaves are the main photosynthesis organ that directly determines crop yield and *** the regulatory mechanism of leaf development is crucial for food security and ecosystem ***,we identified the novel function of R2R3-MYB transcription factors CsRAXs in regulating cucumber leaf size and fruiting ***5 single mutant exhibited enlarged leaf size and stem diameter,and Csrax1/2/5 triple mutant displayed further enlargement *** of CsRAX1 or CsRAX5 gave rise to smaller leaf and thinner *** fruiting ability of Csrax1/2/5 plants was significantly enhanced,while that of CsRAX5 overexpression lines was greatly ***,cell number and free auxin level were elevated in mutant plants while decreased in overexpression *** data indicated that CsRAX1/5 directly promoted the expression of auxin glucosyltransferase gene ***,our data suggested that CsRAXs function as repressors for leaf size development by promoting auxin glycosylation to decrease free auxin level and cell division in *** findings provide new gene targets for cucumber breeding with increased leaf size and crop yield.

关键词： auxin glycosylation CsRAXs CsUGT74E2 fruiting ability leaf size

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